[4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone

C24H8Br2F4O2S4 — CID 101372333

IUPAC[4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)c1c(F)c(F)c(C(=O)c2ccc(-c3ccc(Br)s3)s2)c(F)c1F
InChIInChI=1S/C24H8Br2F4O2S4/c25-15-7-5-11(35-15)9-1-3-13(33-9)23(31)17-19(27)21(29)18(22(30)20(17)28)24(32)14-4-2-10(34-14)12-6-8-16(26)36-12/h1-8H
InChIKeyVGHNNLRRKMGDSR-UHFFFAOYSA-N
MW692.39 g/mol
LogP9.81
Rot. Bonds6

About [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone

[4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone (PubChem CID 101372333) has the molecular formula C24H8Br2F4O2S4 and a molecular weight of 692.39 g/mol. Its IUPAC name is [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone
PubChem CID101372333
Molecular FormulaC24H8Br2F4O2S4
Molecular Weight692.39 g/mol
Exact Mass689.77
IUPAC Name[4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)c1c(F)c(F)c(C(=O)c2ccc(-c3ccc(Br)s3)s2)c(F)c1F
InChIInChI=1S/C24H8Br2F4O2S4/c25-15-7-5-11(35-15)9-1-3-13(33-9)23(31)17-19(27)21(29)18(22(30)20(17)28)24(32)14-4-2-10(34-14)12-6-8-16(26)36-12/h1-8H
InChIKeyVGHNNLRRKMGDSR-UHFFFAOYSA-N
XLogP9.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.39
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone?
The IUPAC name of [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone (CID 101372333) is [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone is O=C(c1ccc(-c2ccc(Br)s2)s1)c1c(F)c(F)c(C(=O)c2ccc(-c3ccc(Br)s3)s2)c(F)c1F.
What is the InChIKey of [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone?
The InChIKey is VGHNNLRRKMGDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8Br2F4O2S4/c25-15-7-5-11(35-15)9-1-3-13(33-9)23(31)17-19(27)21(29)18(22(30)20(17)28)24(32)14-4-2-10(34-14)12-6-8-16(26)36-12/h1-8H.
What are the key properties of [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone?
[4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone has a molecular weight of 692.39 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-bromothiophen-2-yl)thiophene-2-carbonyl]-2,3,5,6-tetrafluorophenyl]-[5-(5-bromothiophen-2-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 101372333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).